[(3aR,4R,6R,7Z,10E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
| Internal ID | 0c6c801d-d82b-4b20-ad06-befe895eedd6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6R,7Z,10E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8+/t14-,15-,16+,19+/m1/s1 |
| InChI Key | DUQSSEQKLJQACA-SMPAOXSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6R,7Z,10E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/86d8dc20-2666-11ee-89b6-0d090b2c811c.jpg "2D Structure of [(3aR,4R,6R,7Z,10E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.6792 | 67.92% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5939 | 59.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.8732 | 87.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8177 | 81.77% |
| P-glycoprotein inhibitior | - | 0.5154 | 51.54% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9150 | 91.50% |
| CYP3A4 inhibition | - | 0.7569 | 75.69% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | - | 0.7430 | 74.30% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4440 | 44.40% |
| Eye corrosion | - | 0.9532 | 95.32% |
| Eye irritation | - | 0.8369 | 83.69% |
| Skin irritation | - | 0.6047 | 60.47% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5342 | 53.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5267 | 52.67% |
| Acute Oral Toxicity (c) | III | 0.4238 | 42.38% |
| Estrogen receptor binding | + | 0.7349 | 73.49% |
| Androgen receptor binding | + | 0.5517 | 55.17% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.5952 | 59.52% |
| Aromatase binding | - | 0.4888 | 48.88% |
| PPAR gamma | + | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.10% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.53% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.36% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.48% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.93% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.64% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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